2-(2H3)methyl(2H11)tetraphene

• ChemBase ID: 173329
• Molecular Formular: C19H14
• Molecular Mass: 242.31446
• Monoisotopic Mass: 242.10955045
• SMILES: c12c(ccc3c1cc(cc3)C)cc1c(c2)cccc1
• Canonical SMILES: Cc1ccc2c(c1)c1cc3ccccc3cc1cc2
• InChI: InChI=1S/C19H14/c1-13-6-7-14-8-9-17-11-15-4-2-3-5-16(15)12-19(17)18(14)10-13/h2-12H,1H3
• InChIKey: XPRFYYVRSILJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₁₁)tetraphene
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₁₁)tetraphene
• Synonyms: 2-Monomethylbenz[a]anthracene-d14; NSC 409461-d14; 2-Methylbenz[a]anthracene-d14

Database IDs

• PubChem SID: 164229239
• PubChem CID: 71750205

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4550977
• LogD (pH = 7.4): 5.4550977
• Log P: 5.4550977
• Molar Refractivity: 80.4498 cm^3
• Polarizability: 35.357956 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M288757

Labelled 2-Methylbenz[a]anthracene. 2-Methylbenz[a]anthracene is a monomethylated polycyclic aromatic hydrocarbon with carcinogenic activity.

REFERENCES

• Majumdar, R. et al.: Mutat. Res. Lett., 175, 1 (1986)
• Smith, I.A. et al.: Int. J. Quant. Chem. Quant. Biol. Symp., 5, 311 (1986)
• Wislocki, P.G. et al.: Carcinogenesis, 3, 215 (1986)